methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate

C9H18N2O3S — CID 115577228

IUPACmethyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate
SMILESCOCC(C)NC(=S)NCCC(=O)OC
InChIInChI=1S/C9H18N2O3S/c1-7(6-13-2)11-9(15)10-5-4-8(12)14-3/h7H,4-6H2,1-3H3,(H2,10,11,15)
InChIKeyHBIUVBZBJNLWMZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.05
Rot. Bonds6

About methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate

methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate (PubChem CID 115577228) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate
PubChem CID115577228
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Namemethyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate
SMILESCOCC(C)NC(=S)NCCC(=O)OC
InChIInChI=1S/C9H18N2O3S/c1-7(6-13-2)11-9(15)10-5-4-8(12)14-3/h7H,4-6H2,1-3H3,(H2,10,11,15)
InChIKeyHBIUVBZBJNLWMZ-UHFFFAOYSA-N
XLogP0.05
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1-methoxypropan-2-ylcarbamothioylamino)-N-methylpropanamide
CID 116508069
methyl 3-(propan-2-ylcarbamothioylamino)propanoate
CID 115577210
1-(1-methoxypropan-2-yl)-3-(3-oxo-3-piperidin-1-ylpropyl)thiourea
CID 115583638
1-(1-methoxypropan-2-yl)-3-(2-propan-2-yloxyethyl)thiourea
CID 104587643
N-(2-methoxyethyl)-2-(1-methoxypropan-2-ylcarbamothioylamino)acetamide
CID 115573844
1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea
CID 103601039
1-(2,3-dimethylbutyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115642333
methyl 3-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-methylamino]propanoate
CID 62011672
1-[(2R)-1-methoxypropan-2-yl]-3-(2-phenylethyl)thiourea
CID 7941515
1-(1-methoxypropan-2-yl)-3-[2-(1,3-thiazol-2-yl)ethyl]thiourea
CID 49314742
1-(2-methoxyethyl)-3-(1-methoxy-3-methylbutan-2-yl)thiourea
CID 115647012
(3-methoxy-3-oxopropyl)carbamodithioic acid
CID 24972884

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate?
The IUPAC name of methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate (CID 115577228) is methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate.
What is the SMILES notation for methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate?
The canonical SMILES for methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate is COCC(C)NC(=S)NCCC(=O)OC.
What is the InChIKey of methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate?
The InChIKey is HBIUVBZBJNLWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-7(6-13-2)11-9(15)10-5-4-8(12)14-3/h7H,4-6H2,1-3H3,(H2,10,11,15).
What are the key properties of methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate?
methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate has a molecular weight of 234.32 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate is sourced from PubChem (CID 115577228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).